Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

Edward F. Valeev; Toru Shiozaki

doi:10.1063/5.0020567

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arXiv · 2007.00698

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

Edward F. Valeev·Toru Shiozaki

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Abstract

We extend the tight distance-dependent estimator proposed by Hollman et al. [J. Chem. Phys. 142, 154106 (2015)] for the three-center Coulomb integrals over Gaussian atomic orbitals to handle the two-center case. We also propose minor modifications of the original three-center estimator for the case of contracted ket Gaussians and concentric bra Gaussians.

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Edward F. Valeev, Toru Shiozaki. 2020-07-01. Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]. https://doi.org/10.1063/5.0020567

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